CAS No.1601-18-9,methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1601-18-9
Name:	methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
Article Data:	42

Formula:	C₂₀H₁₈ClNO₄
Molecular Weight:	371.82
Synonyms:	Indole-3-aceticacid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl-, methyl ester (7CI,8CI);Indomethacin methyl ester;L 588983;Methyl1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetate;MethylN-(p-chlorobenzoyl)-2-methyl-5-methoxy-3-indolylacetate;
EINECS:	216-494-8
Density:	1.26 g/cm³
Melting Point:	99-100 °C
Boiling Point:	463.4 °C at 760 mmHg
Flash Point:	234 °C
PSA:	57.53000
LogP:	4.01570

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Specification

The Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate, with the CAS registry number 1601-18-9 and EINECS registry number 216-494-8, is also called Indomethacin Methyl Ester. And the molecular formula of the chemical is C₂₀H₁₈ClNO₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.57; (4)ACD/LogD (pH 7.4): 3.57; (5)ACD/BCF (pH 5.5): 302.11; (6)ACD/BCF (pH 7.4): 302.11; (7)ACD/KOC (pH 5.5): 2074.49; (8)ACD/KOC (pH 7.4): 2074.49; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 57.53 Å²; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 99.55 cm³; (15)Molar Volume: 293.9 cm³; (16)Polarizability: 39.46×10^-24cm³; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.26 g/cm³; (19)Flash Point: 234 °C; (20)Enthalpy of Vaporization: 72.46 kJ/mol; (21)Boiling Point: 463.4 °C at 760 mmHg; (22)Vapour Pressure: 9.13E-09 mmHg at 25°C.

Preparation of Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate: This chemical can be prepared by methanol and [1-(4-chloro-benzoyl)-5-methoxy-2-methyl-indol-3-yl]-acetic acid. The reaction will need reagent thionyl chloride, and the reaction time is 12 hours with the temperature of 20°C, and the yield is about 77%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)OC
(2)InChI: InChI=1/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
(3)InChIKey: OKHORWCUMZIORR-UHFFFAOYAY

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	oral	40mg/kg (40mg/kg)		Bollettino Chimico Farmaceutico. Vol. 114, Pg. 309, 1975.